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implement that non-zero image flags will be reset to 0 for non-periodic directions when reading a data file

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This commit is contained in:
Axel Kohlmeyer
2020-10-11 20:20:00 -04:00
parent b3d9f648ef
commit 64b046e022
1 changed files with 9 additions and 6 deletions
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15
src/atom.cpp
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@ -1126,9 +1126,9 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
imz = utils::inumeric(FLERR,values[iptr+2],false,lmp);
if ((domain->dimension == 2) && (imz != 0))
error->all(FLERR,"Z-direction image flag must be 0 for 2d-systems");
if ((!domain->xperiodic) && (imx != 0)) flagx = 1;
if ((!domain->yperiodic) && (imy != 0)) flagy = 1;
if ((!domain->zperiodic) && (imz != 0)) flagz = 1;
if ((!domain->xperiodic) && (imx != 0)) { flagx = 1; imx = 0; }
if ((!domain->yperiodic) && (imy != 0)) { flagy = 1; imy = 0; }
if ((!domain->zperiodic) && (imz != 0)) { flagz = 1; imz = 0; }
}
imagedata = ((imageint) (imx + IMGMAX) & IMGMASK) |
(((imageint) (imy + IMGMAX) & IMGMASK) << IMGBITS) |
@ -1171,11 +1171,14 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
if (comm->me == 0) {
if (flagx)
error->warning(FLERR,"Non-zero imageflag(s) in x direction for non-periodic boundary");
error->warning(FLERR,"Non-zero imageflag(s) in x direction for "
"non-periodic boundary reset to zero");
if (flagy)
error->warning(FLERR,"Non-zero imageflag(s) in y direction for non-periodic boundary");
error->warning(FLERR,"Non-zero imageflag(s) in y direction for "
"non-periodic boundary reset to zero");
if (flagz)
error->warning(FLERR,"Non-zero imageflag(s) in z direction for non-periodic boundary");
error->warning(FLERR,"Non-zero imageflag(s) in z direction for "
"non-periodic boundary reset to zero");
}
delete [] values;